5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}piperidin-2-one

• ChemBase编号: 590187
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: n1c([nH]nc1C)SCCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1CCSc1[nH]nc(n1)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O3S/c1-13-20-18(22-21-13)27-8-7-23-11-19(2,6-5-17(23)24)10-14-3-4-15-16(9-14)26-12-25-15/h3-4,9H,5-8,10-12H2,1-2H3,(H,20,21,22)
• InChIKey: YIRZGOFNKAHNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 8.357522
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.228477
• LogD (pH = 7.4): 3.1849911
• Log P: 3.2290773
• 摩尔折射率: 105.0985 cm^3
• 极化性: 40.22812 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.12
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 6